O-Benzylglycintoluol-p-sulfonat

O-benzylglycine toluene-p-sulphonate

HCID 6451311

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Grundinformationen

CAS: 1738-76-7
Standard-SMILES: Cc1ccc(S(=O)(=O)O)cc1.NCC(=O)OCc1ccccc1
InChIKey: WJKJXKRHMUXQSL-UHFFFAOYSA-N
Summenformel: C16H19NO5S
Durchschnittliche Molmasse: 337,4 g/mol
Monoisotopische Masse: 337,09839371

Überblick

Benzyl glycinate 4-methylbenzenesulfonate salt is an alpha-amino acid ester.

Namen und Bezeichner

Bevorzugter Name: O-benzylglycine toluene-p-sulphonate
IUPAC: benzyl 2-aminoacetate;4-methylbenzenesulfonic acid
Lokaler Name: O-Benzylglycintoluol-p-sulfonat
Englischer Name: Benzyl glycinate p-toluenesulfonate
Summenformel: C16H19NO5S
Molmasse: 337.39

Namen und Synonyme

1738-76-7O-Benzylglycine toluene-p-sulphonateEINECS 217-094-6Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)DTXSID10169657RefChem:855204DTXCID2092148217-094-6H-Gly-OBzl.TosOHGlycine Benzyl Ester p-Toluenesulfonate114342-15-3Glycine benzyl ester p-toluenesulfonate salt

Weitere Namen anzeigen

H-GLY-OBZL TOSOHycine toLuene-p-suLGLY-OBZL TOSGLY-OBZL TSOHH-GLY-OBZL TOSGly-OBzl·TosOH

H-GLY-OBZL P-TOSYLATEBenzyl glycinate p-toluenesulfonatebenzyl 2-aminoacetate;4-methylbenzenesulfonic acidMFCD000354254-methylbenzene-1-sulfonic acid; benzyl 2-aminoacetateh-gly-obzlp-tosylateRacecadotril Impurity PBenzyl glycinate p-toluenesulfonate salt

Datenbank-Bezeichner

CAS: 1738-76-7
PubChem CID: 6451311
DTXSID: DTXSID10169657
ChEBI: CHEBI:196620
EC Number: 217-094-6

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 115 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 5
Schwere Atome: 23
Formalladung: 0
Komplexität: 348

Physikochemische Eigenschaften

Schmelzpunkt: 132 · 132-134 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 0.1 g/mL, · methanol: 0.1 g/mL, clear
Aggregatzustand: Solid
Farbe: White to Off-White
Wasserlöslichkeit: almost transparency
BRN: 3600116 · 3600116
Major Application: peptide synthesis
InChI: InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)
InChIKey: WJKJXKRHMUXQSL-UHFFFAOYSA-N
SMILES: C1(S(O)(=O)=O)=CC=C(C)C=C1.C(OCC1=CC=CC=C1)(=O)CN
CAS Datenbank: 1738 · 1738-76-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 44.4% (4 of 9) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.